**Commenced**in January 2007

**Frequency:**Monthly

**Edition:**International

**Paper Count:**30526

##### Ab Initio Molecular Dynamics Simulations of Furfural at the Liquid-Solid Interface

**Authors:**
Sanwu Wang,
Hongli Dang,
Wenhua Xue,
Darwin Shields,
Xin Liu,
Friederike C. Jentoft,
Daniel E. Resasco

**Abstract:**

The bonding configuration and the heat of adsorption of a furfural molecule on the Pd(111) surface were determined by ab initio density-functional-theory calculations. The dynamics of pure liquid water, the liquid-solid interface formed by liquid water and the Pd(111) surface, as well as furfural at the water-Pd interface, were investigated by ab initio molecular dynamics simulations at finite temperatures. Calculations and simulations suggest that the bonding configurations at the water-Pd interface promote decarbonylation of furfural.

**Keywords:**
Density Functional Theory,
Bio-Fuels,
Ab initio molecular dynamics simulations,
liquid-solid interfaces

**Digital Object Identifier (DOI):**
doi.org/10.5281/zenodo.1087023

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